[6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone

C21H13BrN2O3 — CID 177475793

IUPAC[6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2cccc(Br)c2)c([N+](=O)[O-])cc2cccn12
InChIInChI=1S/C21H13BrN2O3/c22-16-9-4-8-15(12-16)19-18(24(26)27)13-17-10-5-11-23(17)20(19)21(25)14-6-2-1-3-7-14/h1-13H
InChIKeyDIYKXSZYJPMIIK-UHFFFAOYSA-N
MW421.25 g/mol
LogP5.51
Rot. Bonds4

About [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone

[6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone (PubChem CID 177475793) has the molecular formula C21H13BrN2O3 and a molecular weight of 421.25 g/mol. Its IUPAC name is [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone
PubChem CID177475793
Molecular FormulaC21H13BrN2O3
Molecular Weight421.25 g/mol
Exact Mass420.01
IUPAC Name[6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(-c2cccc(Br)c2)c([N+](=O)[O-])cc2cccn12
InChIInChI=1S/C21H13BrN2O3/c22-16-9-4-8-15(12-16)19-18(24(26)27)13-17-10-5-11-23(17)20(19)21(25)14-6-2-1-3-7-14/h1-13H
InChIKeyDIYKXSZYJPMIIK-UHFFFAOYSA-N
XLogP5.51
TPSA64.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.25
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone
CID 34063994
(2-methoxyindolizin-3-yl)-phenylmethanone
CID 156847197
2-(4-bromo-2-nitrophenyl)-1-phenylethanone
CID 63198831
bis[3-(3-bromophenyl)phenyl]methanone;methane
CID 158177415
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
(3-bromo-5-nitrophenyl)-phenylmethanone
CID 71285821
3-(5-bromo-2-nitrophenyl)-1-(3-bromophenyl)prop-2-en-1-one
CID 67164663
2-(5-bromo-2,4-dinitrophenyl)-1-phenylethanone
CID 135005070
9-benzoyl-4-nitropyrrolo[1,2-a]quinoline-7-carbonitrile
CID 69375189
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
1-(3-bromophenyl)-2,4-dinitrobenzene
CID 174514177
[4-(azepan-1-yl)-3-nitrophenyl]-[2-(4-chlorophenyl)indolizin-3-yl]methanone
CID 4969065

Frequently Asked Questions

What is the IUPAC name of [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone?
The IUPAC name of [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone (CID 177475793) is [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone.
What is the SMILES notation for [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone?
The canonical SMILES for [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone is O=C(c1ccccc1)c1c(-c2cccc(Br)c2)c([N+](=O)[O-])cc2cccn12.
What is the InChIKey of [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone?
The InChIKey is DIYKXSZYJPMIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrN2O3/c22-16-9-4-8-15(12-16)19-18(24(26)27)13-17-10-5-11-23(17)20(19)21(25)14-6-2-1-3-7-14/h1-13H.
What are the key properties of [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone?
[6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone has a molecular weight of 421.25 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-bromophenyl)-7-nitroindolizin-5-yl]-phenylmethanone is sourced from PubChem (CID 177475793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).